8-[3-(pyridin-4-yl)-1H-pyrazole-5-carbonyl]-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

• ChemBase ID: 668372
• Molecular Formular: C17H19N5O3
• Molecular Mass: 341.36446
• Monoisotopic Mass: 341.14878949
• SMILES: c1(cc(n[nH]1)c1ccncc1)C(=O)N1CCC2(OC(=O)NC2)CCC1
• Canonical SMILES: O=C1NCC2(O1)CCCN(CC2)C(=O)c1[nH]nc(c1)c1ccncc1
• InChI: InChI=1S/C17H19N5O3/c23-15(14-10-13(20-21-14)12-2-6-18-7-3-12)22-8-1-4-17(5-9-22)11-19-16(24)25-17/h2-3,6-7,10H,1,4-5,8-9,11H2,(H,19,24)(H,20,21)
• InChIKey: BLFAZOQNNMMJMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[3-(pyridin-4-yl)-1H-pyrazole-5-carbonyl]-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• IUPAC Traditional name: 8-[5-(pyridin-4-yl)-2H-pyrazole-3-carbonyl]-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• Synonyms: 8-{[3-(4-pyridinyl)-1H-pyrazol-5-yl]carbonyl}-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.309983
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.2207804
• LogD (pH = 7.4): 0.22445522
• Log P: 0.22974859
• Molar Refractivity: 90.1164 cm^3
• Polarizability: 35.229637 Å^3
• Polar Surface Area: 100.21 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.75
• LOG S: -2.36
• Polar Surface Area: 100.21 Å^2
• Rotatable Bonds: 2